Information card for entry 2006551

Structure parameters

• Formula: C31 H22 O3
• Calculated formula: C31 H22 O3
• SMILES: O=C([C@@]12[C@@]3(c4ccccc4[C@]2([C@H]1c1c3cccc1)C(=O)c1ccccc1)CO)c1ccccc1.O=C([C@]12[C@]3(c4ccccc4[C@@]2([C@@H]1c1c3cccc1)C(=O)c1ccccc1)CO)c1ccccc1
• Title of publication: Photoproducts Derived from 9-Substituted Dibenzobarrelenes
• Authors of publication: Muneer, M.; Rath, Nigam P.; George, M. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1475 - 1478
• a: 8.8144 ± 0.0001 Å
• b: 9.1481 ± 0.0001 Å
• c: 27.8748 ± 0.0003 Å
• α: 90°
• β: 97.827 ± 0.001°
• γ: 90°
• Cell volume: 2226.74 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No